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	hartrees
Energy at 0K	-231.769387
Energy at 298.15K	-231.773319
HF Energy	-231.769387
Nuclear repulsion energy	174.777536

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3089	3046	0.00
2	A_g	3070	3027	0.00
3	A_g	1998	1971	0.00
4	A_g	1486	1465	0.00
5	A_g	1395	1376	0.00
6	A_g	1180	1164	0.00
7	A_g	1024	1010	0.00
8	A_g	884	872	0.00
9	A_g	531	523	0.00
10	A_g	232	229	0.00
11	A_u	3140	3097	15.63
12	A_u	1015	1001	0.75
13	A_u	919	907	42.84
14	A_u	484	477	3.07
15	A_u	350	345	10.34
16	A_u	88	87	0.56
17	B_g	3140	3097	0.00
18	B_g	1017	1003	0.00
19	B_g	888	876	0.00
20	B_g	670	661	0.00
21	B_g	312	308	0.00
22	B_u	3100	3057	12.54
23	B_u	3070	3027	29.99
24	B_u	2028	2000	85.20
25	B_u	1455	1435	0.89
26	B_u	1277	1259	6.01
27	B_u	1101	1086	4.77
28	B_u	884	872	135.61
29	B_u	537	529	23.02
30	B_u	123	121	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	-0.326	0.659	0.000
C2	0.326	-0.659	0.000
C3	0.326	1.817	0.000
C4	-0.326	-1.817	0.000
C5	0.972	2.964	0.000
C6	-0.972	-2.964	0.000
H7	-1.424	0.662	0.000
H8	1.424	-0.662	0.000
H9	1.257	3.472	0.929
H10	1.257	3.472	-0.929
H11	-1.257	-3.472	0.929
H12	-1.257	-3.472	-0.929

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4696	1.3292	2.4756	2.6458	3.6800	1.0977	2.1921	3.3595	3.3595	4.3353	4.3353
C2	1.4696		2.4756	1.3292	3.6800	2.6458	2.1921	1.0977	4.3353	4.3353	3.3595	3.3595
C3	1.3292	2.4756		3.6921	1.3166	4.9543	2.0961	2.7116	2.1144	2.1144	5.5988	5.5988
C4	2.4756	1.3292	3.6921		4.9543	1.3166	2.7116	2.0961	5.5988	5.5988	2.1144	2.1144
C5	2.6458	3.6800	1.3166	4.9543		6.2390	3.3221	3.6546	1.0969	1.0969	6.8747	6.8747
C6	3.6800	2.6458	4.9543	1.3166	6.2390		3.6546	3.3221	6.8747	6.8747	1.0969	1.0969
H7	1.0977	2.1921	2.0961	2.7116	3.3221	3.6546		3.1402	3.9930	3.9930	4.2412	4.2412
H8	2.1921	1.0977	2.7116	2.0961	3.6546	3.3221	3.1402		4.2412	4.2412	3.9930	3.9930
H9	3.3595	4.3353	2.1144	5.5988	1.0969	6.8747	3.9930	4.2412		1.8587	7.3857	7.6160
H10	3.3595	4.3353	2.1144	5.5988	1.0969	6.8747	3.9930	4.2412	1.8587		7.6160	7.3857
H11	4.3353	3.3595	5.5988	2.1144	6.8747	1.0969	4.2412	3.9930	7.3857	7.6160		1.8587
H12	4.3353	3.3595	5.5988	2.1144	6.8747	1.0969	4.2412	3.9930	7.6160	7.3857	1.8587

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.317	C1	C2	H8	116.524
C1	C3	C5	179.969	C2	C1	C3	124.317
C2	C1	H7	116.524	C2	C4	C6	179.969
C3	C1	H7	119.159	C3	C5	H9	122.082
C3	C5	H10	122.082	C4	C2	H8	119.159
C4	C6	H11	122.082	C4	C6	H12	122.082
H9	C5	H10	115.836	H11	C6	H12	115.836

All results from a given calculation for C₆H₆ (1,2,4,5-Hexatetraene)

using model chemistry: PBEPBE/6-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.233
2	C	-0.233
3	C	0.191
4	C	0.191
5	C	-0.468
6	C	-0.468
7	H	0.171
8	H	0.171
9	H	0.170
10	H	0.170
11	H	0.170
12	H	0.170

	x	y	z
x	7.570	6.400	0.000
y	6.400	20.396	0.000
z	0.000	0.000	4.739

<r²>	248.063
(<r²>)^1/2	15.750

All results from a given calculation for C6H6 (1,2,4,5-Hexatetraene)

using model chemistry: PBEPBE/6-31G

States and conformations

All results from a given calculation for C₆H₆ (1,2,4,5-Hexatetraene)